1,1-dimethyl-9-(4-methylphenyl)-2-phenyl-5,6-dihydropyrrolo[3,2-b]carbazole;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;2,9,9-trimethylfluorene

C58H56N2 — CID 145243418

IUPAC1,1-dimethyl-9-(4-methylphenyl)-2-phenyl-5,6-dihydropyrrolo[3,2-b]carbazole;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;2,9,9-trimethylfluorene
SMILESC=C/C=C(\C=C)c1ccc(C)cc1.Cc1ccc(-n2c3c(c4cc5c(cc42)C(C)(C)C(c2ccccc2)=N5)CCC=C3)cc1.Cc1ccc2c(c1)C(C)(C)c1ccccc1-2
InChIInChI=1S/C29H26N2.C16H16.C13H14/c1-19-13-15-21(16-14-19)31-26-12-8-7-11-22(26)23-17-25-24(18-27(23)31)29(2,3)28(30-25)20-9-5-4-6-10-20;1-11-8-9-13-12-6-4-5-7-14(12)16(2,3)15(13)10-11;1-4-6-12(5-2)13-9-7-11(3)8-10-13/h4-6,8-10,12-18H,7,11H2,1-3H3;4-10H,1-3H3;4-10H,1-2H2,3H3/b;;12-6+
InChIKeyXSJGKHDNNHEUGY-WPGPNXFZSA-N
MW781.10 g/mol
LogP15.36
Rot. Bonds5

About 1,1-dimethyl-9-(4-methylphenyl)-2-phenyl-5,6-dihydropyrrolo[3,2-b]carbazole;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;2,9,9-trimethylfluorene

1,1-dimethyl-9-(4-methylphenyl)-2-phenyl-5,6-dihydropyrrolo[3,2-b]carbazole;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;2,9,9-trimethylfluorene (PubChem CID 145243418) has the molecular formula C58H56N2 and a molecular weight of 781.10 g/mol. Its IUPAC name is 1,1-dimethyl-9-(4-methylphenyl)-2-phenyl-5,6-dihydropyrrolo[3,2-b]carbazole;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;2,9,9-trimethylfluorene.

Molecular Properties

Compound Name1,1-dimethyl-9-(4-methylphenyl)-2-phenyl-5,6-dihydropyrrolo[3,2-b]carbazole;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;2,9,9-trimethylfluorene
PubChem CID145243418
Molecular FormulaC58H56N2
Molecular Weight781.10 g/mol
Exact Mass780.44
IUPAC Name1,1-dimethyl-9-(4-methylphenyl)-2-phenyl-5,6-dihydropyrrolo[3,2-b]carbazole;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;2,9,9-trimethylfluorene
SMILESC=C/C=C(\C=C)c1ccc(C)cc1.Cc1ccc(-n2c3c(c4cc5c(cc42)C(C)(C)C(c2ccccc2)=N5)CCC=C3)cc1.Cc1ccc2c(c1)C(C)(C)c1ccccc1-2
InChIInChI=1S/C29H26N2.C16H16.C13H14/c1-19-13-15-21(16-14-19)31-26-12-8-7-11-22(26)23-17-25-24(18-27(23)31)29(2,3)28(30-25)20-9-5-4-6-10-20;1-11-8-9-13-12-6-4-5-7-14(12)16(2,3)15(13)10-11;1-4-6-12(5-2)13-9-7-11(3)8-10-13/h4-6,8-10,12-18H,7,11H2,1-3H3;4-10H,1-3H3;4-10H,1-2H2,3H3/b;;12-6+
InChIKeyXSJGKHDNNHEUGY-WPGPNXFZSA-N
XLogP15.36
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.10
LogP ≤ 515.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1,1-dimethyl-9-(4-methylphenyl)-2-phenyl-5,6-dihydropyrrolo[3,2-b]carbazole;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;2,9,9-trimethylfluorene with MolForge

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Related Compounds

9-[4-[4-[7-[3-[7-[4,6-bis(4-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]-6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 89338237
7-(3,4-dihydrocarbazol-9-yl)-9,9-dimethyl-N,N-bis(4-phenylphenyl)fluoren-2-amine
CID 170245027
6-[9-(7-cyclohexa-2,4-dien-1-yl-9,9-dimethylfluoren-2-yl)-5,6-dihydrocarbazol-3-yl]-9-phenyl-3,4-dihydrocarbazole;ethane
CID 144579160
5,11-bis(4-methylphenyl)-7,8-dihydroindolo[3,2-b]carbazole
CID 71134727
5-(11,11-dimethylindolo[1,2-a]benzimidazol-8-yl)-7-phenyl-1,2,10,11-tetrahydroindolo[2,3-b]carbazole
CID 142607253
18,18-dimethyl-15-phenyl-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,15-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5(10),6,12,17(25),19,21,23,26-undecaene
CID 147957827
N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-1-amine
CID 153369534
6-(9,9-dimethylfluoren-2-yl)-9-(5-tetracyclo[12.5.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,14,17-nonaenyl)-3,4-dihydrocarbazole
CID 118527854
9-[10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-naphthalen-1-yl-6-(1,2,5,6-tetrahydrocarbazol-9-yl)anthracen-2-yl]-3,4-dihydrocarbazole
CID 89110828
6-[3-(4-methylphenyl)phenyl]-9-(3-phenylphenyl)-3,4-dihydrocarbazole
CID 144639948
2-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole
CID 129136328
10-[9-(9,9-dimethylfluoren-2-yl)-5,6-dihydrocarbazol-3-yl]-7-(4-phenylquinazolin-2-yl)-7a,11a-dihydrobenzo[c]carbazole
CID 66807364

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-9-(4-methylphenyl)-2-phenyl-5,6-dihydropyrrolo[3,2-b]carbazole;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;2,9,9-trimethylfluorene?
The IUPAC name of 1,1-dimethyl-9-(4-methylphenyl)-2-phenyl-5,6-dihydropyrrolo[3,2-b]carbazole;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;2,9,9-trimethylfluorene (CID 145243418) is 1,1-dimethyl-9-(4-methylphenyl)-2-phenyl-5,6-dihydropyrrolo[3,2-b]carbazole;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;2,9,9-trimethylfluorene.
What is the SMILES notation for 1,1-dimethyl-9-(4-methylphenyl)-2-phenyl-5,6-dihydropyrrolo[3,2-b]carbazole;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;2,9,9-trimethylfluorene?
The canonical SMILES for 1,1-dimethyl-9-(4-methylphenyl)-2-phenyl-5,6-dihydropyrrolo[3,2-b]carbazole;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;2,9,9-trimethylfluorene is C=C/C=C(\C=C)c1ccc(C)cc1.Cc1ccc(-n2c3c(c4cc5c(cc42)C(C)(C)C(c2ccccc2)=N5)CCC=C3)cc1.Cc1ccc2c(c1)C(C)(C)c1ccccc1-2.
What is the InChIKey of 1,1-dimethyl-9-(4-methylphenyl)-2-phenyl-5,6-dihydropyrrolo[3,2-b]carbazole;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;2,9,9-trimethylfluorene?
The InChIKey is XSJGKHDNNHEUGY-WPGPNXFZSA-N. The full InChI is InChI=1S/C29H26N2.C16H16.C13H14/c1-19-13-15-21(16-14-19)31-26-12-8-7-11-22(26)23-17-25-24(18-27(23)31)29(2,3)28(30-25)20-9-5-4-6-10-20;1-11-8-9-13-12-6-4-5-7-14(12)16(2,3)15(13)10-11;1-4-6-12(5-2)13-9-7-11(3)8-10-13/h4-6,8-10,12-18H,7,11H2,1-3H3;4-10H,1-3H3;4-10H,1-2H2,3H3/b;;12-6+.
What are the key properties of 1,1-dimethyl-9-(4-methylphenyl)-2-phenyl-5,6-dihydropyrrolo[3,2-b]carbazole;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;2,9,9-trimethylfluorene?
1,1-dimethyl-9-(4-methylphenyl)-2-phenyl-5,6-dihydropyrrolo[3,2-b]carbazole;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;2,9,9-trimethylfluorene has a molecular weight of 781.10 g/mol, XLogP of 15.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-9-(4-methylphenyl)-2-phenyl-5,6-dihydropyrrolo[3,2-b]carbazole;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;2,9,9-trimethylfluorene is sourced from PubChem (CID 145243418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).